N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide

C29H36N4O4S — CID 170409338

About N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide

N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide (PubChem CID 170409338) has the molecular formula C29H36N4O4S and a molecular weight of 536.70 g/mol. Its IUPAC name is N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide
• PubChem CID: 170409338
• Molecular Formula: C29H36N4O4S
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.25
• IUPAC Name: N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide
• SMILES: Cc1cc(C2CC2)cc(S(=O)(=O)Nc2nc(OC[C@@H](CC(C)C)NC=O)cc(-c3c(C)cccc3C)n2)c1
• InChI: InChI=1S/C29H36N4O4S/c1-18(2)11-24(30-17-34)16-37-27-15-26(28-20(4)7-6-8-21(28)5)31-29(32-27)33-38(35,36)25-13-19(3)12-23(14-25)22-9-10-22/h6-8,12-15,17-18,22,24H,9-11,16H2,1-5H3,(H,30,34)(H,31,32,33)/t24-/m1/s1
• InChIKey: SGUNAAYJVXYPFX-XMMPIXPASA-N
• XLogP: 5.29
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide?

The IUPAC name of N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide (CID 170409338) is N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide.

What is the SMILES notation for N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide?

The canonical SMILES for N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide is Cc1cc(C2CC2)cc(S(=O)(=O)Nc2nc(OC[C@@H](CC(C)C)NC=O)cc(-c3c(C)cccc3C)n2)c1.

What is the InChIKey of N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide?

The InChIKey is SGUNAAYJVXYPFX-XMMPIXPASA-N. The full InChI is InChI=1S/C29H36N4O4S/c1-18(2)11-24(30-17-34)16-37-27-15-26(28-20(4)7-6-8-21(28)5)31-29(32-27)33-38(35,36)25-13-19(3)12-23(14-25)22-9-10-22/h6-8,12-15,17-18,22,24H,9-11,16H2,1-5H3,(H,30,34)(H,31,32,33)/t24-/m1/s1.

What are the key properties of N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide?

N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide has a molecular weight of 536.70 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[2-[(3-cyclopropyl-5-methylphenyl)sulfonylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-methylpentan-2-yl]formamide is sourced from PubChem (CID 170409338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).